5-(2H-1,3-benzodioxol-5-ylmethyl)-1-benzyl-5-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione

• ChemBase ID: 185525
• Molecular Formular: C31H30N4O6
• Molecular Mass: 554.5931
• Monoisotopic Mass: 554.2165347
• SMILES: C1(C(=O)N(C(=O)NC1=O)Cc1ccccc1)(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NC(=O)C(C(=O)N1Cc1ccccc1)(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H30N4O6/c36-27-8-4-7-24-23-11-22(16-34(24)27)14-33(17-23)18-31(13-21-9-10-25-26(12-21)41-19-40-25)28(37)32-30(39)35(29(31)38)15-20-5-2-1-3-6-20/h1-10,12,22-23H,11,13-19H2,(H,32,37,39)
• InChIKey: GKDPYYRXPNPYPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-benzyl-5-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-benzyl-5-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164241435
• PubChem CID: 16396323

CALCULATED PROPERTIES

• Acid pKa: 8.593469
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.042893
• LogD (pH = 7.4): 0.28524232
• Log P: 1.2778611
• Molar Refractivity: 150.7589 cm^3
• Polarizability: 57.395397 Å^3
• Polar Surface Area: 108.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds